USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) HEADER MEMBRANE PROTEIN 21-OCT-03 1R7G TITLE NMR STRUCTURE OF THE MEMBRANE ANCHOR DOMAIN (1-31) OF THE TITLE 2 NONSTRUCTURAL PROTEIN 5A (NS5A) OF HEPATITIS C VIRUS TITLE 3 (MINIMIZED AVERAGE STRUCTURE, SAMPLE IN 100MM DPC) COMPND MOL_ID: 1; COMPND 2 MOLECULE: GENOME POLYPROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: NONSTRUCTURAL PROTEIN NS5A (P56)(RESIDUES 1973- COMPND 5 2003 OF SWISS-PROT SEQUENCE P27958); COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE IS NATURALLY FOUND IN HEPATITIS C VIRUS. KEYWDS MEMBRANE ANCHOR DOMAIN, HCV NS5A PROTEIN, NMR STRUCTURE, KEYWDS 2 PEPTIDE., MEMBRANE PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR F.PENIN,V.BRASS,N.APPEL,S.RAMBOARINA,R.MONTSERRET,D.FICHEUX, AUTHOR 2 H.E.BLUM,R.BARTENSCHLAGER,D.MORADPOUR REVDAT 4 24-FEB-09 1R7G 1 VERSN REVDAT 3 28-SEP-04 1R7G 1 JRNL REVDAT 2 07-SEP-04 1R7G 1 JRNL REVDAT 1 10-AUG-04 1R7G 0 JRNL AUTH F.PENIN,V.BRASS,N.APPEL,S.RAMBOARINA,R.MONTSERRET, JRNL AUTH 2 D.FICHEUX,H.E.BLUM,R.BARTENSCHLAGER,D.MORADPOUR JRNL TITL STRUCTURE AND FUNCTION OF THE MEMBRANE ANCHOR JRNL TITL 2 DOMAIN OF HEPATITIS C VIRUS NONSTRUCTURAL PROTEIN JRNL TITL 3 5A. JRNL REF J.BIOL.CHEM. V. 279 40835 2004 JRNL REFN ISSN 0021-9258 JRNL PMID 15247283 JRNL DOI 10.1074/JBC.M404761200 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.85 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1R7G COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-OCT-03. REMARK 100 THE RCSB ID CODE IS RCSB020530. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1.2MM NS5A[1-31], 10MM DTTD10 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY, REMARK 210 1H-13C HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1, X-PLOR 3.85 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMICS, REMARK 210 ENERGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LYS A 26 -115.42 -89.49 REMARK 500 LEU A 27 -167.36 59.88 REMARK 500 MET A 28 73.98 50.70 REMARK 500 GLN A 30 -67.22 -140.21 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 6 0.28 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1R7C RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE MEMBRANE ANCHOR DOMAIN (1-31) OF THE REMARK 900 NONSTRUCTURAL PROTEIN 5A (NS5A) OF HEPATITIS C VIRUS. REMARK 900 (MINIMIZED AVERAGE STRUCTURE, SAMPLE IN 50% TFE) REMARK 900 RELATED ID: 1R7D RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE MEMBRANE ANCHOR DOMAIN (1-31) OF THE REMARK 900 NONSTRUCTURAL PROTEIN 5A (NS5A) OF HEPATITIS C VIRUS. REMARK 900 (ENSEMBLE OF 51 STRUCTURES, SAMPLE IN 50% TFE) REMARK 900 RELATED ID: 1R7E RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE MEMBRANE ANCHOR DOMAIN (1-31) OF THE REMARK 900 NONSTRUCTURAL PROTEIN 5A (NS5A) OF HEPATITIS C VIRUS. REMARK 900 (MINIMIZED AVERAGE STRUCTURE, SAMPLE IN 100MM SDS.) REMARK 900 RELATED ID: 1R7F RELATED DB: PDB REMARK 900 NMR STRUCTURE OF THE MEMBRANE ANCHOR DOMAIN (1-31) OF THE REMARK 900 NONSTRUCTURAL PROTEIN 5A (NS5A) OF HEPATITIS C VIRUS. REMARK 900 (ENSEMBLE OF 43 STRUCTURES, SAMPLE IN 100MM SDS.) DBREF 1R7G A 1 31 UNP P27958 POLG_HCVH 1973 2003 SEQRES 1 A 31 SER GLY SER TRP LEU ARG ASP ILE TRP ASP TRP ILE CYS SEQRES 2 A 31 GLU VAL LEU SER ASP PHE LYS THR TRP LEU LYS ALA LYS SEQRES 3 A 31 LEU MET PRO GLN LEU HELIX 1 1 SER A 3 LYS A 26 1 24 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -121:sc= 0.095 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.921 USER MOD Single : A 13 CYS SG : rot 137:sc= 1.29 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.199 (180deg=-2.26!) USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.217 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 149:sc= 0 (180deg=-0.819) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -23.013 -4.344 -5.964 1.00 7.82 N ATOM 2 CA SER A 1 -23.366 -3.080 -6.682 1.00 7.25 C ATOM 3 C SER A 1 -23.015 -1.859 -5.822 1.00 6.62 C ATOM 4 O SER A 1 -22.758 -1.976 -4.637 1.00 6.87 O ATOM 5 CB SER A 1 -24.877 -3.158 -6.911 1.00 7.70 C ATOM 6 OG SER A 1 -25.170 -4.283 -7.729 1.00 7.90 O ATOM 0 H1 SER A 1 -22.331 -4.887 -6.532 1.00 7.82 H new ATOM 0 H2 SER A 1 -22.590 -4.113 -5.042 1.00 7.82 H new ATOM 0 H3 SER A 1 -23.872 -4.912 -5.818 1.00 7.82 H new ATOM 0 HA SER A 1 -22.817 -2.975 -7.618 1.00 7.25 H new ATOM 0 HB2 SER A 1 -25.397 -3.242 -5.957 1.00 7.70 H new ATOM 0 HB3 SER A 1 -25.232 -2.244 -7.388 1.00 7.70 H new ATOM 0 HG SER A 1 -26.137 -4.337 -7.876 1.00 7.90 H new ATOM 14 N GLY A 2 -23.001 -0.687 -6.412 1.00 6.11 N ATOM 15 CA GLY A 2 -22.667 0.546 -5.637 1.00 5.89 C ATOM 16 C GLY A 2 -21.157 0.605 -5.388 1.00 5.20 C ATOM 17 O GLY A 2 -20.369 0.154 -6.199 1.00 5.38 O ATOM 0 H GLY A 2 -23.207 -0.533 -7.399 1.00 6.11 H new ATOM 0 HA2 GLY A 2 -22.990 1.431 -6.186 1.00 5.89 H new ATOM 0 HA3 GLY A 2 -23.202 0.547 -4.688 1.00 5.89 H new ATOM 21 N SER A 3 -20.749 1.156 -4.273 1.00 4.80 N ATOM 22 CA SER A 3 -19.288 1.242 -3.969 1.00 4.50 C ATOM 23 C SER A 3 -18.978 0.589 -2.615 1.00 3.74 C ATOM 24 O SER A 3 -18.127 1.050 -1.877 1.00 3.92 O ATOM 25 CB SER A 3 -18.975 2.739 -3.937 1.00 4.95 C ATOM 26 OG SER A 3 -18.669 3.177 -5.255 1.00 5.65 O ATOM 0 H SER A 3 -21.364 1.550 -3.561 1.00 4.80 H new ATOM 0 HA SER A 3 -18.684 0.718 -4.709 1.00 4.50 H new ATOM 0 HB2 SER A 3 -19.827 3.293 -3.545 1.00 4.95 H new ATOM 0 HB3 SER A 3 -18.134 2.934 -3.271 1.00 4.95 H new ATOM 0 HG SER A 3 -18.469 4.136 -5.243 1.00 5.65 H new ATOM 32 N TRP A 4 -19.651 -0.492 -2.290 1.00 3.37 N ATOM 33 CA TRP A 4 -19.381 -1.183 -0.990 1.00 3.02 C ATOM 34 C TRP A 4 -17.975 -1.795 -1.016 1.00 2.90 C ATOM 35 O TRP A 4 -17.222 -1.681 -0.067 1.00 3.30 O ATOM 36 CB TRP A 4 -20.446 -2.279 -0.878 1.00 3.62 C ATOM 37 CG TRP A 4 -20.713 -2.570 0.565 1.00 4.24 C ATOM 38 CD1 TRP A 4 -21.724 -2.037 1.290 1.00 4.93 C ATOM 39 CD2 TRP A 4 -19.980 -3.447 1.469 1.00 4.67 C ATOM 40 NE1 TRP A 4 -21.657 -2.531 2.580 1.00 5.75 N ATOM 41 CE2 TRP A 4 -20.600 -3.404 2.740 1.00 5.65 C ATOM 42 CE3 TRP A 4 -18.848 -4.268 1.311 1.00 4.54 C ATOM 43 CZ2 TRP A 4 -20.114 -4.148 3.816 1.00 6.46 C ATOM 44 CZ3 TRP A 4 -18.358 -5.018 2.392 1.00 5.36 C ATOM 45 CH2 TRP A 4 -18.989 -4.958 3.642 1.00 6.30 C ATOM 0 H TRP A 4 -20.373 -0.923 -2.868 1.00 3.37 H new ATOM 0 HA TRP A 4 -19.424 -0.501 -0.141 1.00 3.02 H new ATOM 0 HB2 TRP A 4 -21.364 -1.960 -1.372 1.00 3.62 H new ATOM 0 HB3 TRP A 4 -20.108 -3.182 -1.386 1.00 3.62 H new ATOM 0 HD1 TRP A 4 -22.462 -1.340 0.921 1.00 4.93 H new ATOM 0 HE1 TRP A 4 -22.309 -2.281 3.323 1.00 5.75 H new ATOM 0 HE3 TRP A 4 -18.353 -4.321 0.352 1.00 4.54 H new ATOM 0 HZ2 TRP A 4 -20.604 -4.098 4.777 1.00 6.46 H new ATOM 0 HZ3 TRP A 4 -17.489 -5.645 2.259 1.00 5.36 H new ATOM 0 HH2 TRP A 4 -18.606 -5.537 4.469 1.00 6.30 H new ATOM 56 N LEU A 5 -17.614 -2.427 -2.107 1.00 2.99 N ATOM 57 CA LEU A 5 -16.249 -3.029 -2.212 1.00 3.42 C ATOM 58 C LEU A 5 -15.208 -1.930 -2.489 1.00 3.24 C ATOM 59 O LEU A 5 -14.036 -2.100 -2.219 1.00 3.25 O ATOM 60 CB LEU A 5 -16.325 -4.032 -3.376 1.00 4.39 C ATOM 61 CG LEU A 5 -16.451 -3.294 -4.717 1.00 5.13 C ATOM 62 CD1 LEU A 5 -15.089 -3.263 -5.416 1.00 5.64 C ATOM 63 CD2 LEU A 5 -17.461 -4.024 -5.608 1.00 5.58 C ATOM 0 H LEU A 5 -18.206 -2.551 -2.928 1.00 2.99 H new ATOM 0 HA LEU A 5 -15.945 -3.524 -1.290 1.00 3.42 H new ATOM 0 HB2 LEU A 5 -15.433 -4.659 -3.382 1.00 4.39 H new ATOM 0 HB3 LEU A 5 -17.179 -4.694 -3.237 1.00 4.39 H new ATOM 0 HG LEU A 5 -16.791 -2.274 -4.537 1.00 5.13 H new ATOM 0 HD11 LEU A 5 -15.180 -2.739 -6.367 1.00 5.64 H new ATOM 0 HD12 LEU A 5 -14.367 -2.745 -4.784 1.00 5.64 H new ATOM 0 HD13 LEU A 5 -14.748 -4.283 -5.595 1.00 5.64 H new ATOM 0 HD21 LEU A 5 -17.551 -3.501 -6.560 1.00 5.58 H new ATOM 0 HD22 LEU A 5 -17.119 -5.044 -5.785 1.00 5.58 H new ATOM 0 HD23 LEU A 5 -18.432 -4.047 -5.114 1.00 5.58 H new ATOM 75 N ARG A 6 -15.631 -0.802 -3.015 1.00 3.48 N ATOM 76 CA ARG A 6 -14.670 0.310 -3.294 1.00 3.85 C ATOM 77 C ARG A 6 -14.422 1.117 -2.013 1.00 3.35 C ATOM 78 O ARG A 6 -13.303 1.483 -1.709 1.00 3.54 O ATOM 79 CB ARG A 6 -15.357 1.181 -4.352 1.00 4.76 C ATOM 80 CG ARG A 6 -15.169 0.555 -5.736 1.00 5.63 C ATOM 81 CD ARG A 6 -15.512 1.586 -6.817 1.00 6.45 C ATOM 82 NE ARG A 6 -17.003 1.616 -6.868 1.00 7.10 N ATOM 83 CZ ARG A 6 -17.634 1.112 -7.894 1.00 7.97 C ATOM 84 NH1 ARG A 6 -17.522 -0.162 -8.172 1.00 8.59 N ATOM 85 NH2 ARG A 6 -18.379 1.881 -8.642 1.00 8.45 N ATOM 0 H ARG A 6 -16.601 -0.606 -3.262 1.00 3.48 H new ATOM 0 HA ARG A 6 -13.703 -0.055 -3.639 1.00 3.85 H new ATOM 0 HB2 ARG A 6 -16.419 1.275 -4.126 1.00 4.76 H new ATOM 0 HB3 ARG A 6 -14.938 2.187 -4.337 1.00 4.76 H new ATOM 0 HG2 ARG A 6 -14.140 0.216 -5.856 1.00 5.63 H new ATOM 0 HG3 ARG A 6 -15.808 -0.322 -5.840 1.00 5.63 H new ATOM 0 HD2 ARG A 6 -15.106 2.567 -6.569 1.00 6.45 H new ATOM 0 HD3 ARG A 6 -15.090 1.301 -7.781 1.00 6.45 H new ATOM 0 HE ARG A 6 -17.530 2.031 -6.100 1.00 7.10 H new ATOM 0 HH11 ARG A 6 -16.941 -0.763 -7.587 1.00 8.59 H new ATOM 0 HH12 ARG A 6 -18.016 -0.554 -8.974 1.00 8.59 H new ATOM 0 HH21 ARG A 6 -18.467 2.874 -8.424 1.00 8.45 H new ATOM 0 HH22 ARG A 6 -18.873 1.489 -9.444 1.00 8.45 H new ATOM 99 N ASP A 7 -15.465 1.388 -1.261 1.00 3.05 N ATOM 100 CA ASP A 7 -15.313 2.165 0.009 1.00 3.22 C ATOM 101 C ASP A 7 -14.354 1.443 0.964 1.00 2.62 C ATOM 102 O ASP A 7 -13.408 2.024 1.461 1.00 3.04 O ATOM 103 CB ASP A 7 -16.724 2.225 0.602 1.00 3.63 C ATOM 104 CG ASP A 7 -16.745 3.180 1.796 1.00 4.51 C ATOM 105 OD1 ASP A 7 -16.681 4.378 1.574 1.00 5.18 O ATOM 106 OD2 ASP A 7 -16.828 2.695 2.912 1.00 4.81 O ATOM 0 H ASP A 7 -16.420 1.101 -1.476 1.00 3.05 H new ATOM 0 HA ASP A 7 -14.898 3.159 -0.159 1.00 3.22 H new ATOM 0 HB2 ASP A 7 -17.433 2.560 -0.156 1.00 3.63 H new ATOM 0 HB3 ASP A 7 -17.039 1.230 0.915 1.00 3.63 H new ATOM 111 N ILE A 8 -14.591 0.176 1.217 1.00 2.03 N ATOM 112 CA ILE A 8 -13.690 -0.592 2.133 1.00 2.09 C ATOM 113 C ILE A 8 -12.266 -0.642 1.554 1.00 1.80 C ATOM 114 O ILE A 8 -11.294 -0.655 2.285 1.00 2.06 O ATOM 115 CB ILE A 8 -14.310 -1.997 2.233 1.00 2.45 C ATOM 116 CG1 ILE A 8 -13.644 -2.768 3.377 1.00 3.18 C ATOM 117 CG2 ILE A 8 -14.114 -2.765 0.921 1.00 2.83 C ATOM 118 CD1 ILE A 8 -14.634 -3.782 3.954 1.00 3.85 C ATOM 0 H ILE A 8 -15.369 -0.357 0.829 1.00 2.03 H new ATOM 0 HA ILE A 8 -13.606 -0.131 3.117 1.00 2.09 H new ATOM 0 HB ILE A 8 -15.378 -1.896 2.426 1.00 2.45 H new ATOM 0 HG12 ILE A 8 -12.753 -3.280 3.014 1.00 3.18 H new ATOM 0 HG13 ILE A 8 -13.320 -2.077 4.155 1.00 3.18 H new ATOM 0 HG21 ILE A 8 -14.559 -3.756 1.010 1.00 2.83 H new ATOM 0 HG22 ILE A 8 -14.595 -2.223 0.107 1.00 2.83 H new ATOM 0 HG23 ILE A 8 -13.049 -2.863 0.712 1.00 2.83 H new ATOM 0 HD11 ILE A 8 -14.160 -4.331 4.768 1.00 3.85 H new ATOM 0 HD12 ILE A 8 -15.512 -3.259 4.332 1.00 3.85 H new ATOM 0 HD13 ILE A 8 -14.936 -4.480 3.173 1.00 3.85 H new ATOM 130 N TRP A 9 -12.140 -0.652 0.246 1.00 1.83 N ATOM 131 CA TRP A 9 -10.784 -0.679 -0.380 1.00 2.18 C ATOM 132 C TRP A 9 -10.110 0.688 -0.208 1.00 2.17 C ATOM 133 O TRP A 9 -8.919 0.774 0.007 1.00 2.23 O ATOM 134 CB TRP A 9 -11.024 -0.983 -1.862 1.00 3.07 C ATOM 135 CG TRP A 9 -9.709 -1.095 -2.569 1.00 3.79 C ATOM 136 CD1 TRP A 9 -9.003 -2.239 -2.719 1.00 3.85 C ATOM 137 CD2 TRP A 9 -8.934 -0.046 -3.219 1.00 4.78 C ATOM 138 NE1 TRP A 9 -7.844 -1.958 -3.421 1.00 4.65 N ATOM 139 CE2 TRP A 9 -7.757 -0.621 -3.752 1.00 5.25 C ATOM 140 CE3 TRP A 9 -9.138 1.334 -3.397 1.00 5.50 C ATOM 141 CZ2 TRP A 9 -6.814 0.146 -4.438 1.00 6.27 C ATOM 142 CZ3 TRP A 9 -8.191 2.109 -4.087 1.00 6.60 C ATOM 143 CH2 TRP A 9 -7.032 1.516 -4.606 1.00 6.95 C ATOM 0 H TRP A 9 -12.919 -0.643 -0.412 1.00 1.83 H new ATOM 0 HA TRP A 9 -10.130 -1.422 0.076 1.00 2.18 H new ATOM 0 HB2 TRP A 9 -11.586 -1.911 -1.967 1.00 3.07 H new ATOM 0 HB3 TRP A 9 -11.625 -0.194 -2.313 1.00 3.07 H new ATOM 0 HD1 TRP A 9 -9.296 -3.211 -2.351 1.00 3.85 H new ATOM 0 HE1 TRP A 9 -7.140 -2.654 -3.664 1.00 4.65 H new ATOM 0 HE3 TRP A 9 -10.028 1.801 -3.001 1.00 5.50 H new ATOM 0 HZ2 TRP A 9 -5.923 -0.316 -4.836 1.00 6.27 H new ATOM 0 HZ3 TRP A 9 -8.357 3.168 -4.218 1.00 6.60 H new ATOM 0 HH2 TRP A 9 -6.308 2.117 -5.135 1.00 6.95 H new ATOM 154 N ASP A 10 -10.870 1.756 -0.295 1.00 2.55 N ATOM 155 CA ASP A 10 -10.278 3.122 -0.126 1.00 3.26 C ATOM 156 C ASP A 10 -9.525 3.200 1.211 1.00 3.12 C ATOM 157 O ASP A 10 -8.414 3.692 1.281 1.00 3.52 O ATOM 158 CB ASP A 10 -11.475 4.078 -0.131 1.00 4.05 C ATOM 159 CG ASP A 10 -11.007 5.485 -0.504 1.00 4.85 C ATOM 160 OD1 ASP A 10 -10.879 5.750 -1.687 1.00 5.27 O ATOM 161 OD2 ASP A 10 -10.782 6.272 0.399 1.00 5.37 O ATOM 0 H ASP A 10 -11.874 1.740 -0.476 1.00 2.55 H new ATOM 0 HA ASP A 10 -9.563 3.369 -0.911 1.00 3.26 H new ATOM 0 HB2 ASP A 10 -12.226 3.733 -0.842 1.00 4.05 H new ATOM 0 HB3 ASP A 10 -11.948 4.090 0.851 1.00 4.05 H new ATOM 166 N TRP A 11 -10.123 2.697 2.265 1.00 2.87 N ATOM 167 CA TRP A 11 -9.449 2.714 3.600 1.00 3.38 C ATOM 168 C TRP A 11 -8.226 1.784 3.577 1.00 3.04 C ATOM 169 O TRP A 11 -7.159 2.138 4.045 1.00 3.56 O ATOM 170 CB TRP A 11 -10.512 2.205 4.586 1.00 3.58 C ATOM 171 CG TRP A 11 -9.877 1.893 5.906 1.00 3.77 C ATOM 172 CD1 TRP A 11 -9.692 2.780 6.910 1.00 4.04 C ATOM 173 CD2 TRP A 11 -9.343 0.622 6.379 1.00 4.32 C ATOM 174 NE1 TRP A 11 -9.076 2.135 7.968 1.00 4.56 N ATOM 175 CE2 TRP A 11 -8.840 0.804 7.688 1.00 4.74 C ATOM 176 CE3 TRP A 11 -9.246 -0.659 5.803 1.00 4.93 C ATOM 177 CZ2 TRP A 11 -8.261 -0.246 8.402 1.00 5.55 C ATOM 178 CZ3 TRP A 11 -8.664 -1.717 6.518 1.00 5.82 C ATOM 179 CH2 TRP A 11 -8.172 -1.511 7.815 1.00 6.06 C ATOM 0 H TRP A 11 -11.051 2.275 2.257 1.00 2.87 H new ATOM 0 HA TRP A 11 -9.087 3.704 3.878 1.00 3.38 H new ATOM 0 HB2 TRP A 11 -11.290 2.958 4.716 1.00 3.58 H new ATOM 0 HB3 TRP A 11 -10.995 1.314 4.185 1.00 3.58 H new ATOM 0 HD1 TRP A 11 -9.978 3.821 6.889 1.00 4.04 H new ATOM 0 HE1 TRP A 11 -8.827 2.588 8.847 1.00 4.56 H new ATOM 0 HE3 TRP A 11 -9.622 -0.828 4.805 1.00 4.93 H new ATOM 0 HZ2 TRP A 11 -7.884 -0.082 9.401 1.00 5.55 H new ATOM 0 HZ3 TRP A 11 -8.595 -2.696 6.067 1.00 5.82 H new ATOM 0 HH2 TRP A 11 -7.725 -2.329 8.360 1.00 6.06 H new ATOM 190 N ILE A 12 -8.374 0.599 3.028 1.00 2.37 N ATOM 191 CA ILE A 12 -7.220 -0.354 2.967 1.00 2.35 C ATOM 192 C ILE A 12 -6.126 0.196 2.031 1.00 2.21 C ATOM 193 O ILE A 12 -4.953 -0.064 2.222 1.00 2.35 O ATOM 194 CB ILE A 12 -7.816 -1.683 2.453 1.00 2.56 C ATOM 195 CG1 ILE A 12 -7.243 -2.844 3.271 1.00 3.31 C ATOM 196 CG2 ILE A 12 -7.486 -1.900 0.970 1.00 2.80 C ATOM 197 CD1 ILE A 12 -8.243 -4.003 3.288 1.00 3.89 C ATOM 0 H ILE A 12 -9.243 0.253 2.621 1.00 2.37 H new ATOM 0 HA ILE A 12 -6.739 -0.497 3.935 1.00 2.35 H new ATOM 0 HB ILE A 12 -8.900 -1.640 2.563 1.00 2.56 H new ATOM 0 HG12 ILE A 12 -6.297 -3.173 2.841 1.00 3.31 H new ATOM 0 HG13 ILE A 12 -7.034 -2.516 4.289 1.00 3.31 H new ATOM 0 HG21 ILE A 12 -7.918 -2.843 0.635 1.00 2.80 H new ATOM 0 HG22 ILE A 12 -7.901 -1.082 0.381 1.00 2.80 H new ATOM 0 HG23 ILE A 12 -6.404 -1.930 0.838 1.00 2.80 H new ATOM 0 HD11 ILE A 12 -7.834 -4.828 3.871 1.00 3.89 H new ATOM 0 HD12 ILE A 12 -9.178 -3.670 3.738 1.00 3.89 H new ATOM 0 HD13 ILE A 12 -8.430 -4.337 2.267 1.00 3.89 H new ATOM 209 N CYS A 13 -6.504 0.963 1.033 1.00 2.38 N ATOM 210 CA CYS A 13 -5.489 1.541 0.098 1.00 3.01 C ATOM 211 C CYS A 13 -4.608 2.548 0.846 1.00 3.54 C ATOM 212 O CYS A 13 -3.405 2.585 0.664 1.00 3.94 O ATOM 213 CB CYS A 13 -6.300 2.242 -0.996 1.00 3.62 C ATOM 214 SG CYS A 13 -5.178 2.878 -2.266 1.00 4.67 S ATOM 0 H CYS A 13 -7.472 1.212 0.828 1.00 2.38 H new ATOM 0 HA CYS A 13 -4.828 0.781 -0.318 1.00 3.01 H new ATOM 0 HB2 CYS A 13 -7.011 1.545 -1.440 1.00 3.62 H new ATOM 0 HB3 CYS A 13 -6.880 3.059 -0.566 1.00 3.62 H new ATOM 0 HG CYS A 13 -5.669 2.628 -3.443 1.00 4.67 H new ATOM 220 N GLU A 14 -5.198 3.357 1.693 1.00 3.80 N ATOM 221 CA GLU A 14 -4.396 4.356 2.467 1.00 4.71 C ATOM 222 C GLU A 14 -3.445 3.635 3.428 1.00 4.66 C ATOM 223 O GLU A 14 -2.301 4.017 3.580 1.00 5.19 O ATOM 224 CB GLU A 14 -5.420 5.180 3.247 1.00 5.16 C ATOM 225 CG GLU A 14 -5.902 6.348 2.381 1.00 6.23 C ATOM 226 CD GLU A 14 -7.306 6.775 2.819 1.00 6.77 C ATOM 227 OE1 GLU A 14 -7.514 6.941 4.011 1.00 7.08 O ATOM 228 OE2 GLU A 14 -8.150 6.937 1.954 1.00 7.14 O ATOM 0 H GLU A 14 -6.200 3.368 1.882 1.00 3.80 H new ATOM 0 HA GLU A 14 -3.784 4.982 1.818 1.00 4.71 H new ATOM 0 HB2 GLU A 14 -6.264 4.553 3.534 1.00 5.16 H new ATOM 0 HB3 GLU A 14 -4.975 5.556 4.168 1.00 5.16 H new ATOM 0 HG2 GLU A 14 -5.212 7.187 2.470 1.00 6.23 H new ATOM 0 HG3 GLU A 14 -5.912 6.054 1.331 1.00 6.23 H new ATOM 235 N VAL A 15 -3.908 2.587 4.069 1.00 4.19 N ATOM 236 CA VAL A 15 -3.026 1.831 5.014 1.00 4.41 C ATOM 237 C VAL A 15 -1.865 1.184 4.242 1.00 3.72 C ATOM 238 O VAL A 15 -0.767 1.061 4.749 1.00 3.99 O ATOM 239 CB VAL A 15 -3.926 0.758 5.645 1.00 4.59 C ATOM 240 CG1 VAL A 15 -3.082 -0.178 6.516 1.00 5.05 C ATOM 241 CG2 VAL A 15 -4.993 1.428 6.518 1.00 5.38 C ATOM 0 H VAL A 15 -4.857 2.224 3.978 1.00 4.19 H new ATOM 0 HA VAL A 15 -2.585 2.477 5.773 1.00 4.41 H new ATOM 0 HB VAL A 15 -4.407 0.186 4.852 1.00 4.59 H new ATOM 0 HG11 VAL A 15 -3.724 -0.938 6.962 1.00 5.05 H new ATOM 0 HG12 VAL A 15 -2.322 -0.660 5.901 1.00 5.05 H new ATOM 0 HG13 VAL A 15 -2.598 0.397 7.306 1.00 5.05 H new ATOM 0 HG21 VAL A 15 -5.630 0.664 6.964 1.00 5.38 H new ATOM 0 HG22 VAL A 15 -4.509 2.003 7.307 1.00 5.38 H new ATOM 0 HG23 VAL A 15 -5.600 2.093 5.904 1.00 5.38 H new ATOM 251 N LEU A 16 -2.102 0.778 3.017 1.00 2.95 N ATOM 252 CA LEU A 16 -1.015 0.146 2.205 1.00 2.45 C ATOM 253 C LEU A 16 -0.006 1.206 1.732 1.00 2.58 C ATOM 254 O LEU A 16 1.144 0.900 1.477 1.00 2.31 O ATOM 255 CB LEU A 16 -1.730 -0.486 1.006 1.00 2.84 C ATOM 256 CG LEU A 16 -0.862 -1.603 0.418 1.00 3.30 C ATOM 257 CD1 LEU A 16 -1.135 -2.912 1.163 1.00 3.78 C ATOM 258 CD2 LEU A 16 -1.200 -1.782 -1.065 1.00 4.06 C ATOM 0 H LEU A 16 -3.002 0.857 2.545 1.00 2.95 H new ATOM 0 HA LEU A 16 -0.451 -0.588 2.780 1.00 2.45 H new ATOM 0 HB2 LEU A 16 -2.695 -0.887 1.316 1.00 2.84 H new ATOM 0 HB3 LEU A 16 -1.928 0.271 0.248 1.00 2.84 H new ATOM 0 HG LEU A 16 0.190 -1.338 0.525 1.00 3.30 H new ATOM 0 HD11 LEU A 16 -0.517 -3.705 0.743 1.00 3.78 H new ATOM 0 HD12 LEU A 16 -0.896 -2.786 2.219 1.00 3.78 H new ATOM 0 HD13 LEU A 16 -2.187 -3.178 1.058 1.00 3.78 H new ATOM 0 HD21 LEU A 16 -0.583 -2.576 -1.485 1.00 4.06 H new ATOM 0 HD22 LEU A 16 -2.252 -2.046 -1.169 1.00 4.06 H new ATOM 0 HD23 LEU A 16 -1.005 -0.851 -1.598 1.00 4.06 H new ATOM 270 N SER A 17 -0.429 2.447 1.612 1.00 3.34 N ATOM 271 CA SER A 17 0.504 3.528 1.154 1.00 3.92 C ATOM 272 C SER A 17 1.714 3.630 2.095 1.00 3.59 C ATOM 273 O SER A 17 2.850 3.585 1.658 1.00 3.39 O ATOM 274 CB SER A 17 -0.322 4.817 1.198 1.00 5.14 C ATOM 275 OG SER A 17 0.382 5.852 0.521 1.00 5.86 O ATOM 0 H SER A 17 -1.380 2.756 1.812 1.00 3.34 H new ATOM 0 HA SER A 17 0.898 3.331 0.157 1.00 3.92 H new ATOM 0 HB2 SER A 17 -1.293 4.656 0.730 1.00 5.14 H new ATOM 0 HB3 SER A 17 -0.511 5.106 2.232 1.00 5.14 H new ATOM 0 HG SER A 17 -0.146 6.677 0.546 1.00 5.86 H new ATOM 281 N ASP A 18 1.478 3.763 3.381 1.00 3.85 N ATOM 282 CA ASP A 18 2.616 3.861 4.350 1.00 4.21 C ATOM 283 C ASP A 18 3.489 2.603 4.268 1.00 3.40 C ATOM 284 O ASP A 18 4.702 2.679 4.326 1.00 3.61 O ATOM 285 CB ASP A 18 1.969 3.979 5.735 1.00 5.05 C ATOM 286 CG ASP A 18 2.082 5.424 6.226 1.00 5.92 C ATOM 287 OD1 ASP A 18 3.105 5.756 6.801 1.00 6.41 O ATOM 288 OD2 ASP A 18 1.143 6.173 6.014 1.00 6.37 O ATOM 0 H ASP A 18 0.549 3.808 3.799 1.00 3.85 H new ATOM 0 HA ASP A 18 3.261 4.713 4.136 1.00 4.21 H new ATOM 0 HB2 ASP A 18 0.922 3.680 5.686 1.00 5.05 H new ATOM 0 HB3 ASP A 18 2.460 3.305 6.437 1.00 5.05 H new ATOM 293 N PHE A 19 2.878 1.451 4.118 1.00 2.74 N ATOM 294 CA PHE A 19 3.669 0.185 4.013 1.00 2.60 C ATOM 295 C PHE A 19 4.612 0.258 2.804 1.00 1.91 C ATOM 296 O PHE A 19 5.759 -0.140 2.879 1.00 2.32 O ATOM 297 CB PHE A 19 2.631 -0.926 3.821 1.00 2.66 C ATOM 298 CG PHE A 19 2.259 -1.512 5.164 1.00 3.65 C ATOM 299 CD1 PHE A 19 1.425 -0.799 6.035 1.00 4.41 C ATOM 300 CD2 PHE A 19 2.746 -2.770 5.537 1.00 4.26 C ATOM 301 CE1 PHE A 19 1.080 -1.343 7.277 1.00 5.51 C ATOM 302 CE2 PHE A 19 2.400 -3.315 6.779 1.00 5.36 C ATOM 303 CZ PHE A 19 1.567 -2.601 7.649 1.00 5.90 C ATOM 0 H PHE A 19 1.866 1.334 4.064 1.00 2.74 H new ATOM 0 HA PHE A 19 4.287 0.009 4.893 1.00 2.60 H new ATOM 0 HB2 PHE A 19 1.744 -0.527 3.329 1.00 2.66 H new ATOM 0 HB3 PHE A 19 3.033 -1.704 3.172 1.00 2.66 H new ATOM 0 HD1 PHE A 19 1.048 0.171 5.748 1.00 4.41 H new ATOM 0 HD2 PHE A 19 3.389 -3.320 4.866 1.00 4.26 H new ATOM 0 HE1 PHE A 19 0.438 -0.792 7.948 1.00 5.51 H new ATOM 0 HE2 PHE A 19 2.775 -4.286 7.066 1.00 5.36 H new ATOM 0 HZ PHE A 19 1.300 -3.021 8.607 1.00 5.90 H new ATOM 313 N LYS A 20 4.139 0.777 1.693 1.00 1.40 N ATOM 314 CA LYS A 20 5.012 0.889 0.484 1.00 1.49 C ATOM 315 C LYS A 20 6.135 1.906 0.738 1.00 1.48 C ATOM 316 O LYS A 20 7.256 1.712 0.309 1.00 1.43 O ATOM 317 CB LYS A 20 4.089 1.363 -0.646 1.00 2.41 C ATOM 318 CG LYS A 20 4.896 1.539 -1.940 1.00 3.25 C ATOM 319 CD LYS A 20 4.834 0.254 -2.779 1.00 4.04 C ATOM 320 CE LYS A 20 5.816 -0.794 -2.228 1.00 4.81 C ATOM 321 NZ LYS A 20 7.169 -0.159 -2.286 1.00 5.49 N ATOM 0 H LYS A 20 3.188 1.126 1.574 1.00 1.40 H new ATOM 0 HA LYS A 20 5.492 -0.057 0.234 1.00 1.49 H new ATOM 0 HB2 LYS A 20 3.289 0.639 -0.802 1.00 2.41 H new ATOM 0 HB3 LYS A 20 3.617 2.306 -0.370 1.00 2.41 H new ATOM 0 HG2 LYS A 20 4.500 2.377 -2.514 1.00 3.25 H new ATOM 0 HG3 LYS A 20 5.933 1.778 -1.702 1.00 3.25 H new ATOM 0 HD2 LYS A 20 3.820 -0.147 -2.768 1.00 4.04 H new ATOM 0 HD3 LYS A 20 5.077 0.478 -3.818 1.00 4.04 H new ATOM 0 HE2 LYS A 20 5.558 -1.071 -1.206 1.00 4.81 H new ATOM 0 HE3 LYS A 20 5.787 -1.707 -2.823 1.00 4.81 H new ATOM 0 HZ1 LYS A 20 7.890 -0.892 -2.443 1.00 5.49 H new ATOM 0 HZ2 LYS A 20 7.197 0.527 -3.067 1.00 5.49 H new ATOM 0 HZ3 LYS A 20 7.362 0.330 -1.388 1.00 5.49 H new ATOM 335 N THR A 21 5.847 2.979 1.441 1.00 2.18 N ATOM 336 CA THR A 21 6.906 3.999 1.735 1.00 2.90 C ATOM 337 C THR A 21 8.031 3.355 2.556 1.00 2.95 C ATOM 338 O THR A 21 9.192 3.680 2.395 1.00 3.17 O ATOM 339 CB THR A 21 6.202 5.096 2.546 1.00 4.09 C ATOM 340 OG1 THR A 21 5.160 5.663 1.766 1.00 4.54 O ATOM 341 CG2 THR A 21 7.206 6.189 2.923 1.00 4.98 C ATOM 0 H THR A 21 4.925 3.191 1.823 1.00 2.18 H new ATOM 0 HA THR A 21 7.357 4.402 0.828 1.00 2.90 H new ATOM 0 HB THR A 21 5.786 4.660 3.455 1.00 4.09 H new ATOM 0 HG1 THR A 21 4.377 5.074 1.788 1.00 4.54 H new ATOM 0 HG21 THR A 21 6.701 6.965 3.498 1.00 4.98 H new ATOM 0 HG22 THR A 21 8.007 5.756 3.523 1.00 4.98 H new ATOM 0 HG23 THR A 21 7.626 6.625 2.017 1.00 4.98 H new ATOM 349 N TRP A 22 7.691 2.433 3.425 1.00 3.17 N ATOM 350 CA TRP A 22 8.730 1.748 4.249 1.00 4.00 C ATOM 351 C TRP A 22 9.578 0.828 3.357 1.00 3.65 C ATOM 352 O TRP A 22 10.781 0.738 3.513 1.00 4.27 O ATOM 353 CB TRP A 22 7.939 0.936 5.284 1.00 4.51 C ATOM 354 CG TRP A 22 8.862 0.019 6.025 1.00 5.37 C ATOM 355 CD1 TRP A 22 9.576 0.356 7.122 1.00 6.39 C ATOM 356 CD2 TRP A 22 9.182 -1.374 5.739 1.00 5.58 C ATOM 357 NE1 TRP A 22 10.314 -0.740 7.528 1.00 7.08 N ATOM 358 CE2 TRP A 22 10.105 -1.831 6.708 1.00 6.71 C ATOM 359 CE3 TRP A 22 8.764 -2.275 4.743 1.00 5.15 C ATOM 360 CZ2 TRP A 22 10.597 -3.136 6.690 1.00 7.39 C ATOM 361 CZ3 TRP A 22 9.257 -3.589 4.722 1.00 6.00 C ATOM 362 CH2 TRP A 22 10.172 -4.019 5.693 1.00 7.09 C ATOM 0 H TRP A 22 6.734 2.126 3.598 1.00 3.17 H new ATOM 0 HA TRP A 22 9.418 2.445 4.727 1.00 4.00 H new ATOM 0 HB2 TRP A 22 7.441 1.608 5.983 1.00 4.51 H new ATOM 0 HB3 TRP A 22 7.160 0.358 4.787 1.00 4.51 H new ATOM 0 HD1 TRP A 22 9.571 1.323 7.603 1.00 6.39 H new ATOM 0 HE1 TRP A 22 10.937 -0.742 8.335 1.00 7.08 H new ATOM 0 HE3 TRP A 22 8.060 -1.954 3.990 1.00 5.15 H new ATOM 0 HZ2 TRP A 22 11.301 -3.462 7.441 1.00 7.39 H new ATOM 0 HZ3 TRP A 22 8.929 -4.273 3.953 1.00 6.00 H new ATOM 0 HH2 TRP A 22 10.548 -5.031 5.671 1.00 7.09 H new ATOM 373 N LEU A 23 8.956 0.149 2.423 1.00 2.93 N ATOM 374 CA LEU A 23 9.719 -0.764 1.515 1.00 3.15 C ATOM 375 C LEU A 23 10.421 0.039 0.410 1.00 2.56 C ATOM 376 O LEU A 23 11.537 -0.261 0.033 1.00 3.02 O ATOM 377 CB LEU A 23 8.669 -1.704 0.912 1.00 3.29 C ATOM 378 CG LEU A 23 9.175 -3.148 0.975 1.00 4.37 C ATOM 379 CD1 LEU A 23 7.996 -4.110 0.813 1.00 4.90 C ATOM 380 CD2 LEU A 23 10.184 -3.386 -0.153 1.00 4.91 C ATOM 0 H LEU A 23 7.951 0.188 2.250 1.00 2.93 H new ATOM 0 HA LEU A 23 10.496 -1.311 2.048 1.00 3.15 H new ATOM 0 HB2 LEU A 23 7.729 -1.613 1.457 1.00 3.29 H new ATOM 0 HB3 LEU A 23 8.466 -1.424 -0.122 1.00 3.29 H new ATOM 0 HG LEU A 23 9.657 -3.321 1.937 1.00 4.37 H new ATOM 0 HD11 LEU A 23 8.356 -5.138 0.858 1.00 4.90 H new ATOM 0 HD12 LEU A 23 7.277 -3.942 1.615 1.00 4.90 H new ATOM 0 HD13 LEU A 23 7.514 -3.936 -0.149 1.00 4.90 H new ATOM 0 HD21 LEU A 23 10.544 -4.414 -0.108 1.00 4.91 H new ATOM 0 HD22 LEU A 23 9.702 -3.212 -1.115 1.00 4.91 H new ATOM 0 HD23 LEU A 23 11.025 -2.702 -0.039 1.00 4.91 H new ATOM 392 N LYS A 24 9.776 1.057 -0.110 1.00 1.85 N ATOM 393 CA LYS A 24 10.409 1.881 -1.188 1.00 2.00 C ATOM 394 C LYS A 24 11.593 2.675 -0.622 1.00 2.55 C ATOM 395 O LYS A 24 12.583 2.886 -1.297 1.00 2.79 O ATOM 396 CB LYS A 24 9.309 2.830 -1.676 1.00 2.41 C ATOM 397 CG LYS A 24 9.714 3.437 -3.024 1.00 3.32 C ATOM 398 CD LYS A 24 9.734 4.965 -2.917 1.00 4.15 C ATOM 399 CE LYS A 24 11.163 5.443 -2.630 1.00 5.08 C ATOM 400 NZ LYS A 24 11.131 6.920 -2.843 1.00 5.76 N ATOM 0 H LYS A 24 8.839 1.352 0.166 1.00 1.85 H new ATOM 0 HA LYS A 24 10.797 1.264 -1.999 1.00 2.00 H new ATOM 0 HB2 LYS A 24 8.367 2.290 -1.777 1.00 2.41 H new ATOM 0 HB3 LYS A 24 9.146 3.621 -0.944 1.00 2.41 H new ATOM 0 HG2 LYS A 24 10.698 3.071 -3.318 1.00 3.32 H new ATOM 0 HG3 LYS A 24 9.013 3.126 -3.799 1.00 3.32 H new ATOM 0 HD2 LYS A 24 9.371 5.409 -3.844 1.00 4.15 H new ATOM 0 HD3 LYS A 24 9.064 5.293 -2.122 1.00 4.15 H new ATOM 0 HE2 LYS A 24 11.463 5.198 -1.611 1.00 5.08 H new ATOM 0 HE3 LYS A 24 11.880 4.964 -3.297 1.00 5.08 H new ATOM 0 HZ1 LYS A 24 12.076 7.317 -2.665 1.00 5.76 H new ATOM 0 HZ2 LYS A 24 10.849 7.123 -3.823 1.00 5.76 H new ATOM 0 HZ3 LYS A 24 10.446 7.350 -2.190 1.00 5.76 H new ATOM 414 N ALA A 25 11.499 3.113 0.614 1.00 3.12 N ATOM 415 CA ALA A 25 12.622 3.889 1.231 1.00 4.16 C ATOM 416 C ALA A 25 13.900 3.039 1.268 1.00 4.39 C ATOM 417 O ALA A 25 14.986 3.529 1.024 1.00 4.92 O ATOM 418 CB ALA A 25 12.155 4.213 2.653 1.00 4.96 C ATOM 0 H ALA A 25 10.692 2.966 1.221 1.00 3.12 H new ATOM 0 HA ALA A 25 12.855 4.790 0.664 1.00 4.16 H new ATOM 0 HB1 ALA A 25 12.928 4.782 3.169 1.00 4.96 H new ATOM 0 HB2 ALA A 25 11.239 4.802 2.610 1.00 4.96 H new ATOM 0 HB3 ALA A 25 11.965 3.286 3.194 1.00 4.96 H new ATOM 424 N LYS A 26 13.774 1.767 1.568 1.00 4.29 N ATOM 425 CA LYS A 26 14.975 0.879 1.617 1.00 4.98 C ATOM 426 C LYS A 26 15.230 0.262 0.224 1.00 4.51 C ATOM 427 O LYS A 26 15.526 0.978 -0.714 1.00 4.91 O ATOM 428 CB LYS A 26 14.629 -0.184 2.670 1.00 5.66 C ATOM 429 CG LYS A 26 15.914 -0.852 3.171 1.00 6.84 C ATOM 430 CD LYS A 26 15.972 -0.770 4.699 1.00 7.42 C ATOM 431 CE LYS A 26 16.412 0.636 5.124 1.00 8.30 C ATOM 432 NZ LYS A 26 17.860 0.509 5.461 1.00 9.02 N ATOM 0 H LYS A 26 12.889 1.307 1.781 1.00 4.29 H new ATOM 0 HA LYS A 26 15.891 1.407 1.881 1.00 4.98 H new ATOM 0 HB2 LYS A 26 14.098 0.275 3.504 1.00 5.66 H new ATOM 0 HB3 LYS A 26 13.962 -0.932 2.240 1.00 5.66 H new ATOM 0 HG2 LYS A 26 15.943 -1.894 2.851 1.00 6.84 H new ATOM 0 HG3 LYS A 26 16.785 -0.361 2.737 1.00 6.84 H new ATOM 0 HD2 LYS A 26 14.994 -0.999 5.123 1.00 7.42 H new ATOM 0 HD3 LYS A 26 16.669 -1.513 5.087 1.00 7.42 H new ATOM 0 HE2 LYS A 26 16.257 1.357 4.321 1.00 8.30 H new ATOM 0 HE3 LYS A 26 15.837 0.986 5.982 1.00 8.30 H new ATOM 0 HZ1 LYS A 26 18.229 1.434 5.761 1.00 9.02 H new ATOM 0 HZ2 LYS A 26 17.978 -0.178 6.233 1.00 9.02 H new ATOM 0 HZ3 LYS A 26 18.384 0.182 4.624 1.00 9.02 H new ATOM 446 N LEU A 27 15.120 -1.047 0.076 1.00 3.92 N ATOM 447 CA LEU A 27 15.358 -1.693 -1.258 1.00 4.00 C ATOM 448 C LEU A 27 16.788 -1.414 -1.753 1.00 3.35 C ATOM 449 O LEU A 27 17.631 -0.954 -1.004 1.00 3.79 O ATOM 450 CB LEU A 27 14.318 -1.069 -2.198 1.00 4.59 C ATOM 451 CG LEU A 27 13.766 -2.141 -3.142 1.00 5.51 C ATOM 452 CD1 LEU A 27 12.401 -2.615 -2.638 1.00 6.22 C ATOM 453 CD2 LEU A 27 13.615 -1.553 -4.547 1.00 5.84 C ATOM 0 H LEU A 27 14.875 -1.693 0.826 1.00 3.92 H new ATOM 0 HA LEU A 27 15.259 -2.777 -1.209 1.00 4.00 H new ATOM 0 HB2 LEU A 27 13.507 -0.629 -1.618 1.00 4.59 H new ATOM 0 HB3 LEU A 27 14.772 -0.262 -2.774 1.00 4.59 H new ATOM 0 HG LEU A 27 14.454 -2.986 -3.172 1.00 5.51 H new ATOM 0 HD11 LEU A 27 12.010 -3.378 -3.311 1.00 6.22 H new ATOM 0 HD12 LEU A 27 12.508 -3.034 -1.637 1.00 6.22 H new ATOM 0 HD13 LEU A 27 11.712 -1.771 -2.606 1.00 6.22 H new ATOM 0 HD21 LEU A 27 13.222 -2.315 -5.220 1.00 5.84 H new ATOM 0 HD22 LEU A 27 12.928 -0.707 -4.516 1.00 5.84 H new ATOM 0 HD23 LEU A 27 14.587 -1.217 -4.907 1.00 5.84 H new ATOM 465 N MET A 28 17.062 -1.695 -3.010 1.00 2.83 N ATOM 466 CA MET A 28 18.432 -1.456 -3.578 1.00 3.00 C ATOM 467 C MET A 28 19.512 -2.085 -2.679 1.00 3.27 C ATOM 468 O MET A 28 20.215 -1.386 -1.974 1.00 3.73 O ATOM 469 CB MET A 28 18.588 0.070 -3.637 1.00 3.66 C ATOM 470 CG MET A 28 17.526 0.669 -4.565 1.00 4.50 C ATOM 471 SD MET A 28 17.883 0.202 -6.277 1.00 5.41 S ATOM 472 CE MET A 28 16.211 0.425 -6.932 1.00 6.13 C ATOM 0 H MET A 28 16.389 -2.083 -3.671 1.00 2.83 H new ATOM 0 HA MET A 28 18.548 -1.910 -4.562 1.00 3.00 H new ATOM 0 HB2 MET A 28 18.490 0.493 -2.637 1.00 3.66 H new ATOM 0 HB3 MET A 28 19.584 0.329 -3.996 1.00 3.66 H new ATOM 0 HG2 MET A 28 16.536 0.313 -4.279 1.00 4.50 H new ATOM 0 HG3 MET A 28 17.515 1.755 -4.468 1.00 4.50 H new ATOM 0 HE1 MET A 28 16.267 0.731 -7.977 1.00 6.13 H new ATOM 0 HE2 MET A 28 15.663 -0.514 -6.858 1.00 6.13 H new ATOM 0 HE3 MET A 28 15.694 1.193 -6.356 1.00 6.13 H new ATOM 482 N PRO A 29 19.604 -3.394 -2.732 1.00 3.63 N ATOM 483 CA PRO A 29 20.605 -4.127 -1.907 1.00 4.54 C ATOM 484 C PRO A 29 22.034 -3.884 -2.419 1.00 4.92 C ATOM 485 O PRO A 29 22.973 -3.828 -1.647 1.00 5.02 O ATOM 486 CB PRO A 29 20.203 -5.591 -2.074 1.00 5.27 C ATOM 487 CG PRO A 29 19.469 -5.645 -3.376 1.00 4.89 C ATOM 488 CD PRO A 29 18.799 -4.308 -3.556 1.00 3.83 C ATOM 0 HA PRO A 29 20.611 -3.805 -0.866 1.00 4.54 H new ATOM 0 HB2 PRO A 29 21.078 -6.241 -2.087 1.00 5.27 H new ATOM 0 HB3 PRO A 29 19.571 -5.923 -1.250 1.00 5.27 H new ATOM 0 HG2 PRO A 29 20.155 -5.847 -4.198 1.00 4.89 H new ATOM 0 HG3 PRO A 29 18.733 -6.449 -3.371 1.00 4.89 H new ATOM 0 HD2 PRO A 29 18.793 -4.002 -4.602 1.00 3.83 H new ATOM 0 HD3 PRO A 29 17.761 -4.334 -3.225 1.00 3.83 H new ATOM 496 N GLN A 30 22.206 -3.738 -3.712 1.00 5.53 N ATOM 497 CA GLN A 30 23.572 -3.497 -4.269 1.00 6.23 C ATOM 498 C GLN A 30 23.506 -2.464 -5.402 1.00 6.57 C ATOM 499 O GLN A 30 24.016 -1.367 -5.273 1.00 6.98 O ATOM 500 CB GLN A 30 24.035 -4.861 -4.795 1.00 6.85 C ATOM 501 CG GLN A 30 25.408 -4.723 -5.464 1.00 7.66 C ATOM 502 CD GLN A 30 25.451 -5.585 -6.729 1.00 8.21 C ATOM 503 OE1 GLN A 30 24.686 -5.373 -7.650 1.00 8.56 O ATOM 504 NE2 GLN A 30 26.318 -6.556 -6.813 1.00 8.57 N ATOM 0 H GLN A 30 21.458 -3.776 -4.404 1.00 5.53 H new ATOM 0 HA GLN A 30 24.261 -3.100 -3.524 1.00 6.23 H new ATOM 0 HB2 GLN A 30 24.090 -5.577 -3.975 1.00 6.85 H new ATOM 0 HB3 GLN A 30 23.310 -5.250 -5.510 1.00 6.85 H new ATOM 0 HG2 GLN A 30 25.598 -3.680 -5.716 1.00 7.66 H new ATOM 0 HG3 GLN A 30 26.193 -5.032 -4.774 1.00 7.66 H new ATOM 0 HE21 GLN A 30 26.960 -6.735 -6.041 1.00 8.57 H new ATOM 0 HE22 GLN A 30 26.354 -7.137 -7.651 1.00 8.57 H new ATOM 513 N LEU A 31 22.882 -2.811 -6.508 1.00 6.79 N ATOM 514 CA LEU A 31 22.774 -1.860 -7.664 1.00 7.53 C ATOM 515 C LEU A 31 24.171 -1.398 -8.125 1.00 8.37 C ATOM 516 O LEU A 31 25.087 -2.204 -8.076 1.00 8.80 O ATOM 517 CB LEU A 31 21.940 -0.684 -7.134 1.00 7.20 C ATOM 518 CG LEU A 31 21.152 -0.051 -8.284 1.00 7.91 C ATOM 519 CD1 LEU A 31 19.962 -0.944 -8.646 1.00 8.32 C ATOM 520 CD2 LEU A 31 20.643 1.326 -7.851 1.00 8.17 C ATOM 521 OXT LEU A 31 24.301 -0.251 -8.527 1.00 8.78 O ATOM 0 H LEU A 31 22.441 -3.718 -6.659 1.00 6.79 H new ATOM 0 HA LEU A 31 22.309 -2.321 -8.536 1.00 7.53 H new ATOM 0 HB2 LEU A 31 21.256 -1.031 -6.359 1.00 7.20 H new ATOM 0 HB3 LEU A 31 22.592 0.059 -6.675 1.00 7.20 H new ATOM 0 HG LEU A 31 21.801 0.055 -9.154 1.00 7.91 H new ATOM 0 HD11 LEU A 31 19.403 -0.491 -9.465 1.00 8.32 H new ATOM 0 HD12 LEU A 31 20.324 -1.925 -8.953 1.00 8.32 H new ATOM 0 HD13 LEU A 31 19.311 -1.052 -7.778 1.00 8.32 H new ATOM 0 HD21 LEU A 31 20.081 1.780 -8.668 1.00 8.17 H new ATOM 0 HD22 LEU A 31 19.995 1.217 -6.981 1.00 8.17 H new ATOM 0 HD23 LEU A 31 21.490 1.963 -7.595 1.00 8.17 H new TER 533 LEU A 31 END